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Articles de revues sur le sujet "Energetics - Theoretical Study"
SHOUCRI, Rachad M. « Theoretical Study Related to Left Ventricular Energetics. » Japanese Heart Journal 34, no 4 (1993) : 403–17. http://dx.doi.org/10.1536/ihj.34.403.
Texte intégralTakeuchi, Jo, et Kyozaburo Takeda. « Theoretical Study on Proton Transfer and Energetics in Ammonium Nitrate (NH4NO3)n Cluster System ». International Journal of Applied Physics and Mathematics 4, no 1 (2014) : 5–8. http://dx.doi.org/10.7763/ijapm.2014.v4.245.
Texte intégralFengyou, Hao, Zhao Yongfang, Jing Xiaogong, Li Xinying et Liu Fengli. « Theoretical study on structures and energetics of Ge2P2 ». Journal of Molecular Structure : THEOCHEM 764, no 1-3 (mai 2006) : 47–52. http://dx.doi.org/10.1016/j.theochem.2006.02.002.
Texte intégralSohn, Woon Yong, Tae Wu Kim et Jae Shin Lee. « Structure and Energetics of C60O : A Theoretical Study ». Journal of Physical Chemistry A 114, no 4 (4 février 2010) : 1939–43. http://dx.doi.org/10.1021/jp9093386.
Texte intégralAssadi, M. Hussein N., et Dorian A. H. Hanaor. « Theoretical study on copper's energetics and magnetism in TiO2 polymorphs ». Journal of Applied Physics 113, no 23 (21 juin 2013) : 233913. http://dx.doi.org/10.1063/1.4811539.
Texte intégralDeakyne, C. A., D. M. Knuth, M. Meot-Ner, C. M. Breneman et J. F. Liebman. « Experimental and theoretical study of the energetics of trialkylsulfonium ions ». Journal of Molecular Structure 485-486 (août 1999) : 33–41. http://dx.doi.org/10.1016/s0022-2860(99)00040-x.
Texte intégralAlamanova, Denitsa, Valeri G. Grigoryan et Michael Springborg. « Theoretical Study of the Structure and Energetics of Silver Clusters ». Journal of Physical Chemistry C 111, no 34 (août 2007) : 12577–87. http://dx.doi.org/10.1021/jp0717342.
Texte intégralGalland, Nicolas, Yacine Hannachi, Dominick V. Lanzisera et Lester Andrews. « Theoretical study of structures, energetics and vibrational properties of BC2H5 species ». Chemical Physics 255, no 2-3 (mai 2000) : 205–15. http://dx.doi.org/10.1016/s0301-0104(00)00091-4.
Texte intégralLintuluoto, M. « Theoretical study on the structure and energetics of alkali halide clusters ». Journal of Molecular Structure : THEOCHEM 540, no 1-3 (mai 2001) : 177–92. http://dx.doi.org/10.1016/s0166-1280(00)00741-7.
Texte intégralGalland, Nicolas, Yacine Hannachi, Dominick V. Lanzisera et Lester Andrews. « Theoretical study of structures, energetics and vibrational properties of BC2H3 species ». Chemical Physics 230, no 2-3 (mai 1998) : 143–51. http://dx.doi.org/10.1016/s0301-0104(98)00050-0.
Texte intégralThèses sur le sujet "Energetics - Theoretical Study"
Gonzalez, Ines M. « THEORETICAL STUDY OF THE STRUCTURES AND ENERGETICS OF AROMATIC CLUSTERS : DEVELOPMENT OF RELIABLE AND PRACTICAL THEORETICAL MODELS FOR INTERMOLECULAR POTENTIALS ». University of Akron / OhioLINK, 2006. http://rave.ohiolink.edu/etdc/view?acc_num=akron1164652307.
Texte intégralAgapito, Filipe Miguel Peres 1981. « Theoretical study of the reactivity and energetics of organic radicals ». Doctoral thesis, 2010. http://hdl.handle.net/10451/1835.
Texte intégralOs radicais orgânicos são espécies importantes em quase todos os domínios daquímica e bioquímica. Contudo, apesar da sua existência ter sido documentadahá mais de uma centena de anos, uma fracção significativa da energéticadestas espécies é ainda desconhecida. Uma propriedade termoquímica crucialno estudo de um radical é a entalpia associada à quebra da ligação (BDE)que dá origem a esse radical. Estas BDEs podem ser obtidas experimentalmenteatravés de calorimetria fotoacústica (PAC). A química computacionaltambém pode ser utilizada para fazer previsões rigorosas desta propriedade termoquímica.Os métodos teóricos permitem ainda o acesso directo à estruturade radicais e compostos pais. Neste trabalho, PAC e química computacionalforam utilizadas conjuntamente para estudar a energética de radicais orgânicos.A entalpia de formação padrão do radical ciclopentadienilo e a BDE C H parao 1,3-ciclopentadieno foram reexaminadas. Foi avaliada a precisão de extrapolaçõespara base completa de CCSD(T) e a de métodos de optimização com basena teoria do funcional da densidade. De seguida foi efectuado um estudo detalhadoda energética do grupo alilo. Finalmente, foi estudado o efeito da tensãode anel em hidrocarbonetos cíclicos com cinco e seis membros e respectivosradicais.
Organic radicals are important species in virtually every domain of chemistryand biochemistry. However, even though they have been known for morethan 100 years, the energetic data for radicals typically have large uncertaintiesor are missing. One crucial thermochemical property in the study of a radicalis the enthalpy associated with the bond cleavage (BDE) which originates thatradical. BDEs can be obtained experimentally with photoacoustic calorimetry(PAC). Computational chemistry also provides reliable estimates of thisthermochemical property. In addition, theoretical methods provide direct accessto the structure of radicals and their parent compounds. In this work bothPAC and computational chemistry were used to study the energetics of organicradicals. The standard enthalpy of formation for the cyclopentadienyl radicaland the 1,3-cyclopentadienyl C H BDE were re-examined. We proceeded toassess the accuracy of cost-efficient CCSD(T) complete basis set extrapolationschemes and density functional theory optimization methods for radicals. Adetailed analysis of the energetics of the allyl moiety was then conducted. Finally,the effect of ring strain on five- and six-membered ring hydrocarbons andrespective radicals was discussed.
« Theoretical study of the structures, energetics and reactions of some chemical systems ». 2005. http://library.cuhk.edu.hk/record=b5892564.
Texte intégralThesis (M.Phil.)--Chinese University of Hong Kong, 2005.
Includes bibliographical references.
Abstracts in English and Chinese.
Thesis Examination Committee --- p.i
Abstract --- p.ii
Acknowledgements --- p.iv
Table of Contents --- p.v
List of Tables --- p.vii
List of Figures --- p.viii
Chapter Chapter 1 --- Introduction --- p.1
Chapter 1.1 --- The Gaussian-3 Method --- p.1
Chapter 1.2 --- The G3 Method with Reduced MΦller- Plesset Order and Basis Set --- p.2
Chapter 1.3 --- Density Functional Theory (DFT) --- p.3
Chapter 1.4 --- Calculation of Thermodynamical Data --- p.3
Chapter 1.5 --- Remark on the Location of Transition Structures --- p.3
Chapter 1.6 --- Natural Bond Orbital (NBO) Analysis --- p.4
Chapter 1.7 --- Scope of the Thesis --- p.4
Chapter 1.8 --- References --- p.5
Chapter Chapter 2 --- Theoretical Study of Tri-s-triazine and Its Derivatives --- p.7
Chapter 2.1 --- Introduction --- p.7
Chapter 2.2 --- Methods of Calculation --- p.9
Chapter 2.3 --- Results and Discussion --- p.9
Chapter 2.3.1. --- Property of Tri-s-triazine --- p.9
Chapter 2.3.2. --- Substituent Effects on the Properties of the Tri-s-triazine Parent Molecule --- p.10
Chapter 2.3.3. --- Heats of Formation of Derivatives of Tri-s-triazine --- p.20
Chapter 2.4 --- Conclusion --- p.22
Chapter 2.5 --- References --- p.22
Chapter Chapter 3 --- A Gaussian-3 Study of the Dissociative Photoionization of Acetone --- p.25
Chapter 3.1 --- Introduction --- p.25
Chapter 3.2 --- Methods of Calculation --- p.26
Chapter 3.3 --- Results and Discussion --- p.26
Chapter 3.3.1. --- "Formation of m/z = 42 (CH2CO+.),43 (CH3CO+) Ions" --- p.31
Chapter 3.3.2. --- Formation of m/z = 43 (c-CH2CHO+) and m/z = 15 (CH3+) Ions --- p.32
Chapter 3.3.3. --- Formation of m/z = 57 (CH3COCH2+) Ions --- p.37
Chapter 3.3.4. --- Formation of m/z = 39 (C3H3+) Ions --- p.38
Chapter 3.4 --- Conclusion --- p.40
Chapter 3.5 --- Publication Note --- p.40
Chapter 3.6 --- References --- p.40
Chapter Chapter 4 --- "A G3(MP2) Study of the C3H60+. Isomers Fragmented from l,4-Dioxane+" --- p.42
Chapter 4.1 --- Introduction --- p.42
Chapter 4.2 --- Methods of Calculation --- p.43
Chapter 4.3 --- Results and Discussion --- p.44
Chapter 4.3.1. --- "Formation of C3H60+. Isomers 1 and 2 via Fragmentation of 1,4-Dioxane+" --- p.44
Chapter 4.3.2. --- Reaction with Acetonitrile --- p.55
Chapter 4.3.3. --- Reaction with Formaldehyde --- p.57
Chapter 4.3.4. --- Reaction with Ethylene --- p.61
Chapter 4.3.5. --- Reaction with Propene --- p.63
Chapter 4.4 --- Conclusion --- p.67
Chapter 4.5 --- Publication Note --- p.68
Chapter 4.6 --- References --- p.68
Chapter Chapter 5 --- A Computational Study of the Photodissociation Channels of Chloroiodomethane --- p.71
Chapter 5.1 --- Introduction --- p.71
Chapter 5.2 --- Methods of Calculation --- p.73
Chapter 5.3 --- Results and Discussion --- p.74
Chapter 5.3.1 --- CH2C1 + I(2P1/2) and CH2C1 + I(2P3/2) Channels --- p.77
Chapter 5.3.2 --- "CH2I + C1(2P3/2,1/2) Channel" --- p.78
Chapter 5.3.3 --- CHI + HC1 Channel --- p.80
Chapter 5.3.4 --- CH2 + IC1 Channel --- p.81
Chapter 5.4 --- Conclusion --- p.82
Chapter 5.5 --- Publication Note --- p.83
Chapter 5.6 --- References --- p.83
Chapter Chapter 6 --- Conclusion --- p.86
Appendix A --- p.87
Appendix B --- p.89
Al-Khodaier, Mohannad. « Energetic Molecules as Future Octane Boosters : Theoretical and Experimental Study ». Diss., 2018. http://hdl.handle.net/10754/630113.
Texte intégralCheng, Sou-Ro, et 鄭淑銣. « Theoretical computational study of decomposition mechanisms for highly energetic molecule GZT and its derivatives ». Thesis, 2013. http://ndltd.ncl.edu.tw/handle/36202085451423269875.
Texte intégral國防大學理工學院
國防科學研究所
101
In this thesis, theoretical calculations of decomposition mechanisms and thermodynamic properties for the highly energetic bis(guanidinium) 5,5'-azotetrazolate (GZT) ; and the geometry optimization of the bis(aminoguanidinium) 5,5'-azotetrazolate (AGZT) of GZT derivatives, were investigated. Base on the calculation results of ionic type decomposition patterns, GZT was initially cracked into two guanidinium cations (G+) and a 5,5'–azotetrazolate anion (ZT2-). Three routes-the elimination of a hydronium ion (H+), the elimination of a hydrogen radical (H•), and the elimination of an amino radical (•NH2)-were suggested for the decomposition of the G+ cation. The other three routes-single ring opening, double ring opening, and N–N bond cleavage of outside the ring-were proposed for the further decomposition of the ZT2- anion. Fourteen decomposition species were obtained on splitting both the cation and anion, and also successfully identified 11 G+ cation-related and 11 ZT2- anion-related decomposition transition states. In G+ cation cracking, the lowest activation energy of about 210 kJmol-1 was required, and the final products CN+ and NH3 were obtained. In ZT2- anion cracking, the lowest activation energy of about 250 kJmol-1 was required, and the final products CN– and N2 were obtained. Base on the calculation results of molecular type decomposition patterns, GZT was initiated by heterocyclic ring opening, sequential cracking of the two five-membered rings of GZT, and simultaneous release of N2 molecules; whereas proton transfer, bond-breaking, and atomic rearrangements were performed subsequently. Finally, fifteen reaction paths and five transition states were obtained. The results revealed that (1) the maximum activation energy required is 187.8 kJmol-1, and the enthalpy change (ΔH) and Gibbs free-energy change (ΔG) of the net reaction are −525.1 kJmol-1 and −935.6 kJmol-1, respectively; (2) GZT can release large amounts of energy, the main contribution being from the disintegration of the 5,5'-azotetrazolate anion (ZT2−) skeleton (ΔH=−598.3 kJmol-1); and (3) the final products contained major amounts of N2 gas, but remaining gas molecules such as HCN and NH3 were obtained. The geometry optimization of bis(aminoguanidinium) 5,5'-azotetrazolate (AGZT) of GZT derivatives was studied. The results of calculation revealed that ten stable conformers with different potential energy were obtained, and conformers were named as A1 to A10, respectively, by the order of its energy level from low to high. By using the semi-empirical INDO program “local bond population analysis” method to calculate the intramolecular hydrogen bonding, bond energy, bond order, and Columbic attraction energy of AGZT and its conformers. It can be used to explain the influences of intramolecular hydrogen bonding on the stability of AGZT conformers.
Livres sur le sujet "Energetics - Theoretical Study"
Yang, Jingduan, et Daniel A. Monti. Clinical Acupuncture and Ancient Chinese Medicine. Oxford University Press, 2017. http://dx.doi.org/10.1093/med/9780190210052.001.0001.
Texte intégralChapitres de livres sur le sujet "Energetics - Theoretical Study"
Futamura, Ryusuke, Miguel Jorge et José R. B. Gomes. « Structures and energetics of organosilanes in the gaseous phase : a computational study ». Dans Highlights in Theoretical Chemistry, 167–76. Berlin, Heidelberg : Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-41272-1_19.
Texte intégralPuzzarini, Cristina, et Alberto Gambi. « A theoretical study on CH2N2 isomers : structure and energetics ». Dans Vincenzo Barone, 31–40. Berlin, Heidelberg : Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-34462-6_5.
Texte intégralReames, Donald V. « Element Abundances and FIP : SEPs, Corona, and Solar Wind ». Dans Solar Energetic Particles, 167–85. Cham : Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-66402-2_8.
Texte intégralSan-Fabián, E., A. Pérez-Guardiola, M. Moral, A. J. Pérez-Jiménez et J. C. Sancho-García. « Theoretical Study of Strained Carbon-based Nanobelts : Structural, Energetic, Electronic, and Magnetic Properties of [n]Cyclacenes ». Dans Advanced Magnetic and Optical Materials, 165–83. Hoboken, NJ, USA : John Wiley & Sons, Inc., 2016. http://dx.doi.org/10.1002/9781119241966.ch6.
Texte intégralTossell, John A., et David J. Vaughan. « Application of Quantum-Mechanical Methods to Simple Inorganic “Molecules” of Relevance to Mineralogy, and to Oxide Minerals ». Dans Theoretical Geochemistry. Oxford University Press, 1992. http://dx.doi.org/10.1093/oso/9780195044034.003.0006.
Texte intégralTossell, John A., et David J. Vaughan. « The Future ». Dans Theoretical Geochemistry. Oxford University Press, 1992. http://dx.doi.org/10.1093/oso/9780195044034.003.0011.
Texte intégralScheiner, Steve. « The Nature of the Hydrogen Bond, from a Theoretical Perspective ». Dans Intermolecular Interactions in Crystals : Fundamentals of Crystal Engineering, 410–52. The Royal Society of Chemistry, 2017. http://dx.doi.org/10.1039/bk9781782621737-00410.
Texte intégralBalny, Claude. « Transient Enzyme Kinetics at High Pressure ». Dans High Pressure Effects in Molecular Biophysics and Enzymology. Oxford University Press, 1996. http://dx.doi.org/10.1093/oso/9780195097221.003.0017.
Texte intégralBujalowski, Wlodzimierz, et Maria J. Jezewska. « Quantitative determination of equilibrium binding isotherms for multiple ligand-macromolecule interactions using spectroscopic methods ». Dans Spectrophotometry and Spectrofluorimetry. Oxford University Press, 2000. http://dx.doi.org/10.1093/oso/9780199638130.003.0009.
Texte intégralKubba, Rehab Majed, et Khalida Abaid Samawi. « Theoretical Study of Bonds Length, Energetic and Vibration Frequencies for Construction Units of (6,0) ZigZag SWCNTs ». Dans Application of Quantum Mechanical Calculations and Symmetry in Chemistry ; Vibration Frequencies, Corrosion Inhibition and Prodrugs, 45–59. Book Publisher International (a part of SCIENCEDOMAIN International), 2021. http://dx.doi.org/10.9734/bpi/mono/978-93-91882-61-7/ch4.
Texte intégralActes de conférences sur le sujet "Energetics - Theoretical Study"
Hough, Jessandra, Ryan S. McGinnis et N. C. Perkins. « Benchmarking the Accuracy of Inertial Measurement Units for Estimating Kinetic Energy ». Dans ASME 2013 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/imece2013-63303.
Texte intégralHagemann, Thomas, Hardwig Blumenthal, Christian Kraft et Hubert Schwarze. « A Study on Energetic and Hydraulic Interaction of Combined Journal and Thrust Bearings ». Dans ASME Turbo Expo 2015 : Turbine Technical Conference and Exposition. American Society of Mechanical Engineers, 2015. http://dx.doi.org/10.1115/gt2015-43460.
Texte intégralRodriguez, Adrian, et Alan Bowling. « Study of the Stick-Slip Transition of Newton’s Cradle With Friction ». Dans ASME 2013 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/detc2013-12420.
Texte intégralMANNING, THELMA G., HENRY GRAU, MICHAEL FAIR, NATHAN PEABODY, EUGENE ROZUMOV et VIRAL PANCHAL. « LOW TEMPERATURE SENSITIVITY ROCKET PROPELLANT ». Dans 32ND INTERNATIONAL SYMPOSIUM ON BALLISTICS. Destech Publications, Inc., 2022. http://dx.doi.org/10.12783/ballistics22/36091.
Texte intégralCoverdale, C. A., C. B. Darrow, B. A. Hammel, W. B. Mori, C. Decker, K. C. Tzeng, C. Joshi et C. Clayton. « Observation of Forward Raman Scattering and Energetic Electrons in High Intensity, Sub-Picosecond Laser, Underdense Plasma Interaction Experiments ». Dans High Resolution Fourier Transform Spectroscopy. Washington, D.C. : Optica Publishing Group, 1994. http://dx.doi.org/10.1364/hrfts.1994.pd4.
Texte intégralYilanci, Ahmet, Ibrahim Dincer et Harun Kemal Ozturk. « Determination of Some Thermodynamic Parameters for a Hybrid Solar-Hydrogen System ». Dans ASME 2008 2nd International Conference on Energy Sustainability collocated with the Heat Transfer, Fluids Engineering, and 3rd Energy Nanotechnology Conferences. ASMEDC, 2008. http://dx.doi.org/10.1115/es2008-54342.
Texte intégralSchobeiri, M. T., K. Read et J. Lewalle. « Effect of Unsteady Wake Passing Frequency on Boundary Layer Transition, Experimental Investigation and Wavelet Analysis ». Dans ASME 1995 International Gas Turbine and Aeroengine Congress and Exposition. American Society of Mechanical Engineers, 1995. http://dx.doi.org/10.1115/95-gt-437.
Texte intégralLorente, Sylvie. « Design of a Latent Thermal Energy Storage System From Constructal Approach ». Dans ASME 2017 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2017. http://dx.doi.org/10.1115/imece2017-70594.
Texte intégralGater, Brittany, et Javid Bayandor. « Power Regeneration of a Bioinspired Electromechanical Propulsive Fin ». Dans ASME 2017 Fluids Engineering Division Summer Meeting. American Society of Mechanical Engineers, 2017. http://dx.doi.org/10.1115/fedsm2017-69559.
Texte intégralSamanta, S., et S. Ghosh. « Energetic and Environmental Analysis of Partial Repowering of a Coal Fired Power Plant Through Upstream GT Integration and Employing Waste Heated Feed Water Heaters ». Dans ASME Turbo Expo 2014 : Turbine Technical Conference and Exposition. American Society of Mechanical Engineers, 2014. http://dx.doi.org/10.1115/gt2014-27027.
Texte intégralRapports d'organisations sur le sujet "Energetics - Theoretical Study"
Xu, Chunhui. Theoretical study of the structure, energetics, and dynamics of silicon and carbon systems using tight-binding approaches. Office of Scientific and Technical Information (OSTI), octobre 1991. http://dx.doi.org/10.2172/5073116.
Texte intégral